acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C60H58F6N12O7 — CID 159884507

About acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 159884507) has the molecular formula C60H58F6N12O7 and a molecular weight of 1173.19 g/mol. Its IUPAC name is acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 159884507
• Molecular Formula: C60H58F6N12O7
• Molecular Weight: 1173.19 g/mol
• Exact Mass: 1172.45
• IUPAC Name: acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC(=O)O.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1
• InChI: InChI=1S/C33H31F3N6O3.C25H23F3N6O2.C2H4O2/c1-44-25-11-7-21(8-12-25)20-42-31-29(30(41-42)39-24-5-3-2-4-6-24)27(16-18-38-31)45-26-13-9-22(10-14-26)32(43)40-28-19-23(15-17-37-28)33(34,35)36;26-25(27,28)16-10-12-29-20(14-16)32-24(35)15-6-8-18(9-7-15)36-19-11-13-30-22-21(19)23(34-33-22)31-17-4-2-1-3-5-17;1-2(3)4/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);6-14,17H,1-5H2,(H,29,32,35)(H2,30,31,33,34);1H3,(H,3,4)
• InChIKey: LCJJJRNGJFPTOZ-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 245.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.19
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 159884507) is acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)O.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.

What is the InChIKey of acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is LCJJJRNGJFPTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3.C25H23F3N6O2.C2H4O2/c1-44-25-11-7-21(8-12-25)20-42-31-29(30(41-42)39-24-5-3-2-4-6-24)27(16-18-38-31)45-26-13-9-22(10-14-26)32(43)40-28-19-23(15-17-37-28)33(34,35)36;26-25(27,28)16-10-12-29-20(14-16)32-24(35)15-6-8-18(9-7-15)36-19-11-13-30-22-21(19)23(34-33-22)31-17-4-2-1-3-5-17;1-2(3)4/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);6-14,17H,1-5H2,(H,29,32,35)(H2,30,31,33,34);1H3,(H,3,4).

What are the key properties of acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1173.19 g/mol, XLogP of 13.94, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159884507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).